S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate

C22H26N2O2S — CID 88968594

IUPACS-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate
SMILESCC1(C(=O)Nc2cc(N)ccc2SC(=O)Cc2ccccc2)CCCCC1
InChIInChI=1S/C22H26N2O2S/c1-22(12-6-3-7-13-22)21(26)24-18-15-17(23)10-11-19(18)27-20(25)14-16-8-4-2-5-9-16/h2,4-5,8-11,15H,3,6-7,12-14,23H2,1H3,(H,24,26)
InChIKeyGMPBJZWCCXNWQQ-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.04
Rot. Bonds5

About S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate

S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate (PubChem CID 88968594) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate.

Molecular Properties

Compound NameS-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate
PubChem CID88968594
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameS-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate
SMILESCC1(C(=O)Nc2cc(N)ccc2SC(=O)Cc2ccccc2)CCCCC1
InChIInChI=1S/C22H26N2O2S/c1-22(12-6-3-7-13-22)21(26)24-18-15-17(23)10-11-19(18)27-20(25)14-16-8-4-2-5-9-16/h2,4-5,8-11,15H,3,6-7,12-14,23H2,1H3,(H,24,26)
InChIKeyGMPBJZWCCXNWQQ-UHFFFAOYSA-N
XLogP5.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate?
The IUPAC name of S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate (CID 88968594) is S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate.
What is the SMILES notation for S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate?
The canonical SMILES for S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate is CC1(C(=O)Nc2cc(N)ccc2SC(=O)Cc2ccccc2)CCCCC1.
What is the InChIKey of S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate?
The InChIKey is GMPBJZWCCXNWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-22(12-6-3-7-13-22)21(26)24-18-15-17(23)10-11-19(18)27-20(25)14-16-8-4-2-5-9-16/h2,4-5,8-11,15H,3,6-7,12-14,23H2,1H3,(H,24,26).
What are the key properties of S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate?
S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate has a molecular weight of 382.53 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate is sourced from PubChem (CID 88968594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).